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Integrating uncertainty into deep learning models for enhanced prediction of nanocomposite materials’ mechanical properties 将不确定性纳入深度学习模型,增强纳米复合材料的力学性能预测
Pub Date : 2024-02-22 DOI: 10.1063/5.0177062
Yuheng Wang, Guang Lin, Shengfeng Yang
In this paper, we present a novel deep-learning framework that incorporates quantified uncertainty for predicting the mechanical properties of nanocomposite materials, specifically taking into account their morphology and composition. Due to the intricate microstructures of nanocomposites and their dynamic changes under diverse conditions, traditional methods, such as molecular dynamics simulations, often impose significant computational burdens. Our machine learning models, trained on comprehensive material datasets, provide a lower computational cost alternative, facilitating rapid exploration of design spaces and more reliable predictions. We employ both convolutional neural networks and feedforward neural networks for our predictions, training separate models for yield strength and ultimate tensile strength. Furthermore, we integrate uncertainty quantification into our models, thereby providing confidence intervals for our predictions and making them more reliable. This study paves the way for advancements in predicting the properties of nanocomposite materials and could potentially be expanded to cover a broad spectrum of materials in the future.
在本文中,我们介绍了一种新型深度学习框架,该框架结合量化的不确定性来预测纳米复合材料的机械性能,特别是考虑到其形态和组成。由于纳米复合材料错综复杂的微观结构及其在不同条件下的动态变化,分子动力学模拟等传统方法往往会带来巨大的计算负担。我们在综合材料数据集上训练的机器学习模型提供了一种计算成本更低的替代方法,有助于快速探索设计空间和进行更可靠的预测。我们采用卷积神经网络和前馈神经网络进行预测,分别训练屈服强度和极限抗拉强度模型。此外,我们还将不确定性量化整合到模型中,从而为我们的预测提供置信区间,使其更加可靠。这项研究为纳米复合材料性能预测的进步铺平了道路,并有可能在未来扩展到广泛的材料领域。
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引用次数: 0
Erratum: “Learning the stable and metastable phase diagram to accelerate the discovery of metastable phases of boron” [APL Mach. Learn. 2, 016103 (2024)] 更正:"学习稳定和瞬变相图以加速发现硼的瞬变相" [APL Mach.
Pub Date : 2024-02-20 DOI: 10.1063/5.0198511
Karthik Balasubramanian, Suvo Banik, Sukriti Manna, S. Srinivasan, SubramanianK.R.S. Sankaranarayanan
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引用次数: 0
Digitizing images of electrical-circuit schematics 电路原理图图像数字化
Pub Date : 2024-01-26 DOI: 10.1063/5.0177755
Charles R. Kelly, Jacqueline M. Cole
Electrical-circuit schematics are a foundational tool in electrical engineering. A method that can automatically digitalize them is desirable since a knowledge base of such schematics could preserve their functional information as well as provide a database that one can mine to predict more operationally efficient electrical circuits using data analytics and machine learning. We present a workflow that contains a novel pattern-recognition methodology and a custom-trained Optical Character Recognition (OCR) model that can digitalize images of electrical-circuit schematics with minimal configuration. The pattern-recognition and OCR stages of the workflow yield 86.4% and 99.6% success rates, respectively. We also present an extendable option toward predictive circuit-design efficiencies, subject to a large database of images being available. Thereby, data gathered from our pattern-recognition workflow are used to draw network graphs, which are in turn employed to form matrix equations that contain the voltages and currents for all nodes in the circuit in terms of component values. These equations could be applied to a database of electrical-circuit schematics to predict new circuit designs or circuit modifications that offer greater operational efficiency. Alternatively, these network graphs could be converted into simulation programs with integrated circuit emphasis netlists to afford more accurate and computationally automated simulations.
电路原理图是电气工程的基础工具。我们需要一种能自动将其数字化的方法,因为这类原理图的知识库不仅能保存其功能信息,还能提供一个数据库,人们可以利用数据分析和机器学习挖掘该数据库,以预测操作效率更高的电路。我们介绍的工作流程包含一种新颖的模式识别方法和一个定制训练的光学字符识别(OCR)模型,能够以最少的配置对电路原理图图像进行数字化处理。工作流程的模式识别和光学字符识别阶段的成功率分别为 86.4% 和 99.6%。我们还提出了一个可扩展的方案,以预测电路设计效率,前提是要有一个大型的图像数据库。因此,从我们的模式识别工作流程中收集的数据可用于绘制网络图,网络图又可用于形成矩阵方程,矩阵方程包含电路中所有节点的电压和电流(以元件值表示)。这些方程可应用于电路原理图数据库,以预测新的电路设计或电路修改,从而提供更高的运行效率。此外,还可将这些网络图转换为带有集成电路重点网表的仿真程序,以进行更精确的自动计算仿真。
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引用次数: 0
In-memory and in-sensor reservoir computing with memristive devices 利用忆阻器进行内存和传感器存储计算
Pub Date : 2024-01-26 DOI: 10.1063/5.0174863
Ning Lin, Jia Chen, Ruoyu Zhao, Yangu He, Kwunhang Wong, Qinru Qiu, Zhongrui Wang, J. J. Yang
Despite the significant progress made in deep learning on digital computers, their energy consumption and computational speed still fall short of meeting the standards for brain-like computing. To address these limitations, reservoir computing (RC) has been gaining increasing attention across communities of electronic devices, computing systems, and machine learning, notably with its in-memory or in-sensor implementation on the hardware–software co-design. Hardware regarded, in-memory or in-sensor computers leverage emerging electronic and optoelectronic devices for data processing right where the data are stored or sensed. This technology dramatically reduces the energy consumption from frequent data transfers between sensing, storage, and computational units. Software regarded, RC enables real-time edge learning thanks to its brain-inspired dynamic system with massive training complexity reduction. From this perspective, we survey recent advancements in in-memory/in-sensor RC, including algorithm designs, material and device development, and downstream applications in classification and regression problems, and discuss challenges and opportunities ahead in this emerging field.
尽管数字计算机在深度学习方面取得了重大进展,但其能耗和计算速度仍未达到类脑计算的标准。为了解决这些局限性,水库计算(RC)在电子设备、计算系统和机器学习领域日益受到关注,特别是其在硬件-软件协同设计中的内存或传感器实施。在硬件方面,内存或传感器内计算机利用新兴的电子和光电设备,在数据存储或传感的地方进行数据处理。这种技术大大降低了传感、存储和计算单元之间频繁数据传输所产生的能耗。在软件方面,RC 借助其大脑启发的动态系统实现了实时边缘学习,并降低了大量训练复杂度。从这个角度出发,我们考察了内存/传感 RC 的最新进展,包括算法设计、材料和设备开发,以及分类和回归问题的下游应用,并讨论了这一新兴领域面临的挑战和机遇。
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引用次数: 0
Noise tailoring, noise annealing, and external perturbation injection strategies in memristive Hopfield neural networks 记忆性 Hopfield 神经网络中的噪声裁剪、噪声退火和外部扰动注入策略
Pub Date : 2024-01-24 DOI: 10.1063/5.0173662
János Gergő Fehérvári, Z. Balogh, Tímea Nóra Török, A. Halbritter
The commercial introduction of a novel electronic device is often preceded by a lengthy material optimization phase devoted to the suppression of device noise as much as possible. The emergence of novel computing architectures, however, triggers a paradigm shift in noise engineering, demonstrating that non-suppressed but properly tailored noise can be harvested as a computational resource in probabilistic computing schemes. Such a strategy was recently realized on the hardware level in memristive Hopfield neural networks, delivering fast and highly energy efficient optimization performance. Inspired by these achievements, we perform a thorough analysis of simulated memristive Hopfield neural networks relying on realistic noise characteristics acquired on various memristive devices. These characteristics highlight the possibility of orders of magnitude variations in the noise level depending on the material choice as well as on the resistance state (and the corresponding active region volume) of the devices. Our simulations separate the effects of various device non-idealities on the operation of the Hopfield neural network by investigating the role of the programming accuracy as well as the noise-type and noise amplitude of the ON and OFF states. Relying on these results, we propose optimized noise tailoring and noise annealing strategies, comparing the impact of internal noise to the effect of external perturbation injection schemes.
在新型电子设备投入商业应用之前,往往要经过漫长的材料优化阶段,以尽可能抑制设备噪声。然而,新型计算架构的出现引发了噪声工程的范式转变,证明了在概率计算方案中,非抑制但经过适当定制的噪声可以作为计算资源加以利用。最近,这种策略在忆阻霍普菲尔德神经网络的硬件层面得以实现,提供了快速、高能效的优化性能。受这些成就的启发,我们根据在各种忆阻器上获得的真实噪声特性,对模拟忆阻器 Hopfield 神经网络进行了全面分析。这些特性突出表明,噪声水平可能会出现数量级的变化,这取决于材料的选择以及器件的电阻状态(和相应的有源区体积)。通过研究编程精度以及导通和关断状态的噪声类型和噪声幅度的作用,我们的模拟分离了各种器件非理想状态对 Hopfield 神经网络运行的影响。根据这些结果,我们提出了优化的噪声调整和噪声退火策略,并比较了内部噪声和外部扰动注入方案的影响。
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引用次数: 0
A deep learning approach for gas sensor data regression: Incorporating surface state model and GRU-based model 气体传感器数据回归的深度学习方法:结合表面状态模型和基于 GRU 的模型
Pub Date : 2024-01-12 DOI: 10.1063/5.0160983
Zhuang Yi, Du Yin, Lang Wu, Gaoqiang Niu, Feige Wang
Metal–oxide–semiconductor (MOS) gas sensors are widely used for gas detection and monitoring. However, MOS gas sensors have always suffered from instability in the link between gas sensor data and the measured gas concentration. In this paper, we propose a novel deep learning approach that combines the surface state model and a Gated Recurrent Unit (GRU)-based regression to enhance the analysis of gas sensor data. The surface state model provides valuable insights into the microscopic surface processes underlying the conductivity response to pulse heating, while the GRU model effectively captures the temporal dependencies present in time-series data. The experimental results demonstrate that the theory guided model GRU+β outperforms the elementary GRU algorithm in terms of accuracy and astringent speed. The incorporation of the surface state model and the parameter rate enhances the model’s accuracy and provides valuable information for learning pulse-heated regression tasks with better generalization. This research exhibits superiority of integrating domain knowledge and deep learning techniques in the field of gas sensor data analysis. The proposed approach offers a practical framework for improving the understanding and prediction of gas concentrations, facilitating better decision-making in various practical applications.
金属氧化物半导体(MOS)气体传感器被广泛用于气体检测和监控。然而,MOS 气体传感器一直存在气体传感器数据与测量气体浓度之间联系不稳定的问题。在本文中,我们提出了一种新颖的深度学习方法,该方法结合了表面状态模型和基于门控循环单元(GRU)的回归,以增强对气体传感器数据的分析。表面状态模型为了解电导率对脉冲加热响应的微观表面过程提供了宝贵的见解,而 GRU 模型则有效捕捉了时间序列数据中存在的时间依赖性。实验结果表明,理论指导下的 GRU+β 模型在精度和速度上都优于基本 GRU 算法。表面状态模型和参数率的加入提高了模型的准确性,并为学习脉冲加热回归任务提供了有价值的信息,具有更好的普适性。这项研究展示了在气体传感器数据分析领域整合领域知识和深度学习技术的优越性。所提出的方法为提高对气体浓度的理解和预测提供了一个实用框架,有助于在各种实际应用中做出更好的决策。
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引用次数: 0
Machine learning based hybrid ensemble models for prediction of organic dyes photophysical properties: Absorption wavelengths, emission wavelengths, and quantum yields 基于机器学习的混合集合模型用于预测有机染料的光物理特性:吸收波长、发射波长和量子产率
Pub Date : 2024-01-05 DOI: 10.1063/5.0181294
Kapil Dev Mahato, S. S. G. Kumar Das, Chandrashekhar Azad, U. Kumar
Fluorescent organic dyes are extensively used in the design and discovery of new materials, photovoltaic cells, light sensors, imaging applications, medicinal chemistry, drug design, energy harvesting technologies, dye and pigment industries, and pharmaceutical industries, among other things. However, designing and synthesizing new fluorescent organic dyes with desirable properties for specific applications requires knowledge of the chemical and physical properties of previously studied molecules. It is a difficult task for experimentalists to identify the photophysical properties of the required chemical molecule at negligible time and financial cost. For this purpose, machine learning-based models are a highly demanding technique for estimating photophysical properties and may be an alternative approach to density functional theory. In this study, we used 15 single models and proposed three different hybrid models to assess a dataset of 3066 organic materials for predicting photophysical properties. The performance of these models was evaluated using three evaluation parameters: mean absolute error, root mean squared error, and the coefficient of determination (R2) on the test-size data. All the proposed hybrid models achieved the highest accuracy (R2) of 97.28%, 95.19%, and 74.01% for predicting the absorption wavelengths, emission wavelengths, and quantum yields, respectively. These resultant outcomes of the proposed hybrid models are ∼1.9%, ∼2.7%, and ∼2.4% higher than the recently reported best models’ values in the same dataset for absorption wavelengths, emission wavelengths, and quantum yields, respectively. This research promotes the quick and accurate production of new fluorescent organic dyes with desirable photophysical properties for specific applications.
荧光有机染料被广泛应用于新材料的设计和发现、光伏电池、光传感器、成像应用、药物化学、药物设计、能量收集技术、染料和颜料工业以及制药工业等领域。然而,为特定应用设计和合成具有理想特性的新型荧光有机染料,需要了解以前研究过的分子的化学和物理特性。对于实验人员来说,在时间和经济成本均可忽略不计的情况下确定所需化学分子的光物理特性是一项艰巨的任务。为此,基于机器学习的模型是一种高要求的光物理特性估算技术,可以作为密度泛函理论的替代方法。在这项研究中,我们使用了 15 个单一模型,并提出了三种不同的混合模型,以评估 3066 种有机材料的数据集,从而预测光物理性质。这些模型的性能使用三个评估参数进行评估:平均绝对误差、均方根误差和测试规模数据的判定系数 (R2)。所有提出的混合模型在预测吸收波长、发射波长和量子产率方面的准确度(R2)分别达到最高的 97.28%、95.19% 和 74.01%。与最近报道的同一数据集吸收波长、发射波长和量子产率的最佳模型值相比,混合模型的结果分别高出 1.9%、2.7% 和 2.4%。这项研究有助于快速准确地生产出具有理想光物理性质的新型荧光有机染料,以满足特定应用的需要。
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引用次数: 0
Spontaneous muscle activity classification with delay-based reservoir computing 利用基于延迟的蓄水池计算进行自发肌肉活动分类
Pub Date : 2023-11-30 DOI: 10.1063/5.0160927
Antonia Pavlidou, Xiangpeng Liang, Negin Ghahremani Arekhloo, Haobo Li, J. Marquetand, Hadi Heidari
Neuromuscular disorders (NMDs) affect various parts of a motor unit, such as the motor neuron, neuromuscular junction, and muscle fibers. Abnormal spontaneous activity (SA) is detected with electromyography (EMG) as an essential hallmark in diagnosing NMD, which causes fatigue, pain, and muscle weakness. Monitoring the effects of NMD calls for new smart devices to collect and classify EMG. Delay-based Reservoir Computing (DRC) is a neuromorphic algorithm with high efficiency in classifying sequential data. This work proposes a new DRC-based algorithm that provides a reference for medical education and training and a second opinion to clinicians to verify NMD diagnoses by detecting SA in muscles. With a sampling frequency of Fs = 64 kHz, we have classified SA with EMG signals of 1 s of muscle recordings. Furthermore, the DRC model of size N = 600 nodes has successfully detected SA signals against normal muscle activity with an accuracy of up to 90.7%. The potential of using neuromorphic processing approaches in point-of-care diagnostics, alongside the supervision of a clinician, provides a more comprehensive and reliable clinical profile. Our developed model benefits from the potential to be implemented in physical hardware to provide near-sensor edge computing.
神经肌肉疾病(NMD)会影响运动单元的各个部分,如运动神经元、神经肌肉接头和肌肉纤维。通过肌电图(EMG)检测到的异常自发活动(SA)是诊断 NMD 的重要标志,NMD 会导致疲劳、疼痛和肌肉无力。监测 NMD 的影响需要新的智能设备来收集肌电图并对其进行分类。基于延迟的存储计算(DRC)是一种神经形态算法,在对连续数据进行分类时具有很高的效率。本研究提出了一种基于 DRC 的新算法,通过检测肌肉中的 SA,为医学教育和培训提供参考,并为临床医生验证 NMD 诊断提供第二意见。在 Fs = 64 kHz 的采样频率下,我们利用 1 秒钟肌肉记录的肌电信号对 SA 进行了分类。此外,N = 600 节点规模的 DRC 模型成功检测出了与正常肌肉活动相对应的 SA 信号,准确率高达 90.7%。在临床医生的监督下,在护理点诊断中使用神经形态处理方法的潜力可提供更全面、更可靠的临床概况。我们开发的模型具有在物理硬件中实施的潜力,可提供近传感器边缘计算。
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引用次数: 0
Estimation of TbCo composition from local-minimum-energy magnetic images taken by magneto-optical Kerr effect microscope by using machine learning 利用机器学习从磁光克尔效应显微镜拍摄的局部最小能磁性图像中估算锑钴成分
Pub Date : 2023-11-29 DOI: 10.1063/5.0160970
Shiori Kuno, Shinji Deguchi, Satoshi Sumi, Hiroyuki Awano, Kenji Tanabe
Recently, the incorporation of machine learning (ML) has heralded significant advancements in materials science. For instance, in spintronics, it has been shown that magnetic parameters, such as the Dzyaloshinskii–Moriya interaction, can be estimated from magnetic domain images using ML. Magnetic materials exhibit hysteresis, leading to numerous magnetic states with locally minimized energy (LME) even within a single sample. However, it remains uncertain whether these parameters can be derived from LME states. In our research, we explored the estimation of material parameters from an LME magnetic state using a convolutional neural network. We introduced a technique to manipulate LME magnetic states, combining the ac demagnetizing method with the magneto-optical Kerr effect. By applying this method, we generated multiple LME magnetic states from a single sample and successfully estimated its material composition. Our findings suggest that ML emphasizes not the global domain structures that are readily perceived by humans but the more subtle local domain structures that are often overlooked. Adopting this approach could potentially facilitate the estimation of magnetic parameters from any state observed in experiments, streamlining experimental processes in spintronics.
最近,机器学习(ML)的应用预示着材料科学的重大进步。例如,在自旋电子学中,研究表明磁性参数(如 Dzyaloshinskii-Moriya 相互作用)可以通过使用 ML 从磁域图像中估算出来。磁性材料表现出滞后性,导致即使在单个样品中也会出现许多局部能量最小化(LME)的磁态。然而,这些参数是否能从 LME 状态推导出来仍不确定。在我们的研究中,我们探索了利用卷积神经网络从 LME 磁态估算材料参数的方法。我们引入了一种操纵 LME 磁态的技术,将交流退磁法与磁光克尔效应相结合。通过应用这种方法,我们从一个样品中生成了多个 LME 磁态,并成功地估算出了其材料成分。我们的研究结果表明,ML 强调的不是人类容易感知的全局磁畴结构,而是经常被忽视的更微妙的局部磁畴结构。采用这种方法有可能促进从实验中观察到的任何状态估算磁参数,从而简化自旋电子学的实验过程。
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引用次数: 0
A physics-based predictive model for pulse design to realize high-performance memristive neural networks 基于物理学的脉冲设计预测模型,实现高性能记忆神经网络
Pub Date : 2023-11-28 DOI: 10.1063/5.0180346
Haoyue Deng, Zhen Fan, Shuai Dong, Zhiwei Chen, Wenjie Li, Yihong Chen, Kun Liu, Ruiqiang Tao, G. Tian, Deyang Chen, M. Qin, Min Zeng, Xubing Lu, G. Zhou, Xingsen Gao, Junming Liu
Memristive neural networks have extensively been investigated for their capability in handling various artificial intelligence tasks. The training performance of memristive neural networks depends on the pulse scheme applied to the constituent memristors. However, the design of the pulse scheme in most previous studies was approached in an empirical manner or through a trial-and-error method. Here, we choose ferroelectric tunnel junction (FTJ) as a model memristor and demonstrate a physics-based predictive model for the pulse design to achieve high training performance. This predictive model comprises a physical model for FTJ that can adequately describe the polarization switching and memristive switching behaviors of the FTJ and an FTJ-based neural network that uses the long-term potentiation (LTP)/long-term depression (LTD) characteristics of the FTJ for the weight update. Simulation results based on the predictive model demonstrate that the LTP/LTD characteristics with a good trade-off between ON/OFF ratio, nonlinearity, and asymmetry can lead to high training accuracies for the FTJ-based neural network. Moreover, it is revealed that an amplitude-increasing pulse scheme may be the most favorable pulse scheme as it offers the widest ranges of pulse amplitudes and widths for achieving high accuracies. This study may provide useful guidance for the pulse design in the experimental development of high-performance memristive neural networks.
忆阻式神经网络在处理各种人工智能任务方面的能力已得到广泛研究。忆阻器神经网络的训练性能取决于应用于组成忆阻器的脉冲方案。然而,在以往的研究中,脉冲方案的设计大多是以经验方式或通过试错法进行的。在这里,我们选择铁电隧道结(FTJ)作为忆阻器模型,并展示了一种基于物理的脉冲设计预测模型,以实现较高的训练性能。该预测模型包括一个能充分描述 FTJ 极化开关和忆阻开关行为的 FTJ 物理模型和一个基于 FTJ 的神经网络,后者利用 FTJ 的长期电位(LTP)/长期抑制(LTD)特性进行权值更新。基于预测模型的仿真结果表明,LTP/LTD 特性在 ON/OFF 比率、非线性和不对称性之间具有良好的权衡,可为基于 FTJ 的神经网络带来较高的训练精确度。此外,研究还发现,幅度递增脉冲方案可能是最有利的脉冲方案,因为它能提供最宽的脉冲幅度和宽度范围,以实现高精确度。这项研究可为高性能记忆神经网络实验开发中的脉冲设计提供有益的指导。
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引用次数: 0
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APL Machine Learning
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